9GCW

Crystal structure of protein kinase CK2 catalytic subunit (csnk2a1 gene product) in complex with the dual CK2/HDAC inhibitor IOR-160

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-10
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00003
Spacegroup name	P 43 21 2
Unit cell lengths	73.617, 73.617, 131.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.800 - 1.860
R-factor	0.1898
Rwork	0.188
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.774
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.226	1.941
High resolution limit [Å]	1.860	1.860
Rmerge	0.082	2.858
Rmeas	0.083	2.911
Rpim	0.017	0.551
Number of reflections	28672	1435
<I/σ(I)>	23.5	1.4
Completeness [%]	92.2	39.2
Redundancy	25.2	27.7
CC(1/2)	1.000	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1 MIKROLITER OF A CK2ALPHA/INHIBITOR MIXTURE (COMPOSITION: 4.5 MG/ML CK2ALPHA ENZYME, 1 MILLIMOLAR INHIBITOR, 10 % DIMETHYL SULFOXIDE, 450 MM NACL, 22.5 MM TRIS/HCL, PH 8.5) WAS MIXED WITH 1 MIKROLITER RESERVOIR SOLUTION (COMPOSITION: 4.2 M sodium chloride, 0.1 M SODIUM Citrate, PH 5.5) FOLLOWED BY VAPOUR DIFFUSION EQUILIBRATION AGAINST MICROLITER OF THE RESERVOIR SOLUTION.